(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone

C14H18N2O5 — CID 115874362

IUPAC(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(C)(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(18)6-3-7-15(9-14)13(17)10-4-5-12(21-2)11(8-10)16(19)20/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyCFULGFCQPVXCRG-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.59
Rot. Bonds3

About (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone

(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 115874362) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
PubChem CID115874362
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(C)(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(18)6-3-7-15(9-14)13(17)10-4-5-12(21-2)11(8-10)16(19)20/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyCFULGFCQPVXCRG-UHFFFAOYSA-N
XLogP1.59
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-(4-methoxy-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119251933
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
CID 103726828
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
(3,5-dimethoxy-4-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875036
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358237
(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 103958250
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone (CID 115874362) is (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)N2CCCC(C)(O)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is CFULGFCQPVXCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(18)6-3-7-15(9-14)13(17)10-4-5-12(21-2)11(8-10)16(19)20/h4-5,8,18H,3,6-7,9H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone?
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 294.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 115874362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).